#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:32:42 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/08/7040865.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7040865
loop_
_publ_author_name
'Illán-Cabeza, Nuria A'
'Jiménez-Pulido, Sonia B'
'Hueso-Ureña, Francisco'
'Peña-Ruiz, Tomás'
'Quirós-Olozábal, Miguel'
'Moreno-Carretero, Miguel N'
_publ_section_title
;
 Interactions between 2,4-bis-pteridine-1,5-benzodiazepine and group 12
 dihalides: synthesis, spectral and XRD structural studies and theoretical
 calculations.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17896
_journal_page_last               17909
_journal_paper_doi               10.1039/c6dt03583c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '2(C28 H28 Hg I2 N10 O4), Hg I2, 2(C2 H3 N)'
_chemical_formula_sum            'C60 H62 Hg3 I6 N22 O8'
_chemical_formula_weight         2582.48
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-24 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.889(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.257(2)
_cell_length_b                   16.968(2)
_cell_length_c                   19.5916(16)
_cell_measurement_reflns_used    203
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     3661.9(8)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55643
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         3.316
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    8.870
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.1578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2.10, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6299
_reflns_number_total             8404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03583c2.cif
_cod_data_source_block           hghgdlmbzd
_cod_depositor_comments
'Adding full bibliography for 7040859--7040866.cif.'
_cod_original_cell_volume        3661.8(9)
_cod_database_code               7040865
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.158
_shelx_estimated_absorpt_t_max   0.270
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Hg1 Hg 0.75710(2) 0.01429(2) 0.18501(2) 0.01812(7) Uani 1 1 d . . .
I11 I 0.71550(4) -0.04009(3) 0.05332(2) 0.02613(12) Uani 1 1 d . . .
I12 I 0.77547(5) -0.06247(3) 0.30422(3) 0.02959(13) Uani 1 1 d . . .
N1A N 0.6582(5) 0.1092(3) 0.4213(3) 0.0163(12) Uani 1 1 d . . .
C1A C 0.6639(6) 0.0499(4) 0.4769(4) 0.0208(15) Uani 1 1 d . . .
H11A H 0.6827 0.0760 0.5225 0.031 Uiso 1 1 d R U .
H12A H 0.7275 0.0113 0.4740 0.031 Uiso 1 1 d R U .
H13A H 0.5855 0.0230 0.4713 0.031 Uiso 1 1 d R U .
C2A C 0.5476(6) 0.1389(4) 0.3885(3) 0.0199(15) Uani 1 1 d . . .
O2A O 0.4525(4) 0.1175(3) 0.4037(3) 0.0255(12) Uani 1 1 d . . .
N3A N 0.5463(5) 0.1926(4) 0.3356(3) 0.0193(13) Uani 1 1 d . . .
C3A C 0.4279(6) 0.2263(5) 0.3047(4) 0.0279(17) Uani 1 1 d . . .
H31A H 0.4368 0.2636 0.2680 0.042 Uiso 1 1 d R U .
H32A H 0.3722 0.1840 0.2847 0.042 Uiso 1 1 d R U .
H33A H 0.3951 0.2538 0.3408 0.042 Uiso 1 1 d R U .
C4A C 0.6479(6) 0.2242(4) 0.3142(3) 0.0157(14) Uani 1 1 d . . .
O4A O 0.6399(4) 0.2769(3) 0.2724(2) 0.0194(10) Uani 1 1 d . . .
C4AA C 0.7618(6) 0.1864(4) 0.3491(3) 0.0134(13) Uani 1 1 d . . .
N5A N 0.8629(5) 0.2043(3) 0.3268(3) 0.0149(11) Uani 1 1 d . . .
C6A C 0.9675(6) 0.1721(4) 0.3585(3) 0.0149(13) Uani 1 1 d . . .
C7A C 0.9731(6) 0.1245(4) 0.4193(3) 0.0164(13) Uani 1 1 d . . .
C71A C 1.0869(6) 0.0925(5) 0.4640(4) 0.0243(16) Uani 1 1 d . . .
H71A H 1.0673 0.0664 0.5049 0.036 Uiso 1 1 d R U .
H72A H 1.1440 0.1357 0.4792 0.036 Uiso 1 1 d R U .
H73A H 1.1239 0.0544 0.4371 0.036 Uiso 1 1 d R U .
N8A N 0.8703(5) 0.1048(3) 0.4403(3) 0.0179(12) Uani 1 1 d . . .
C8AA C 0.7651(6) 0.1336(4) 0.4031(3) 0.0174(14) Uani 1 1 d . . .
C61A C 1.0772(5) 0.1951(4) 0.3266(3) 0.0155(13) Uani 1 1 d . . .
C62A C 1.1418(6) 0.2651(4) 0.3682(4) 0.0189(14) Uani 1 1 d . . .
H61A H 1.0846 0.3089 0.3666 0.028 Uiso 1 1 d R U .
H62A H 1.1719 0.2491 0.4168 0.028 Uiso 1 1 d R U .
H63A H 1.2102 0.2818 0.3478 0.028 Uiso 1 1 d R U .
N1B N 0.4824(5) 0.2876(3) 0.1021(3) 0.0188(12) Uani 1 1 d . . .
C1B C 0.4626(7) 0.3690(4) 0.0766(4) 0.0250(16) Uani 1 1 d . . .
H11B H 0.5386 0.3986 0.0894 0.037 Uiso 1 1 d R U .
H12B H 0.4003 0.3940 0.0977 0.037 Uiso 1 1 d R U .
H13B H 0.4357 0.3685 0.0258 0.037 Uiso 1 1 d R U .
C2B C 0.3803(6) 0.2424(5) 0.1004(3) 0.0202(15) Uani 1 1 d . . .
O2B O 0.2781(4) 0.2673(3) 0.0786(3) 0.0313(13) Uani 1 1 d . . .
N3B N 0.3990(5) 0.1652(4) 0.1277(3) 0.0201(13) Uani 1 1 d . . .
C3B C 0.2887(6) 0.1194(5) 0.1323(4) 0.0249(16) Uani 1 1 d . . .
H31B H 0.2164 0.1512 0.1143 0.037 Uiso 1 1 d R U .
H32B H 0.2861 0.0712 0.1044 0.037 Uiso 1 1 d R U .
H33B H 0.2908 0.1054 0.1810 0.037 Uiso 1 1 d R U .
C4B C 0.5107(6) 0.1298(4) 0.1506(3) 0.0175(14) Uani 1 1 d . . .
O4B O 0.5209(4) 0.0633(3) 0.1741(3) 0.0231(11) Uani 1 1 d . . .
C4AB C 0.6143(6) 0.1804(4) 0.1458(3) 0.0176(14) Uani 1 1 d . . .
N5B N 0.7258(5) 0.1533(3) 0.1714(3) 0.0147(11) Uani 1 1 d . . .
C6B C 0.8209(6) 0.1995(4) 0.1725(3) 0.0159(13) Uani 1 1 d . . .
C7B C 0.8035(6) 0.2738(4) 0.1396(3) 0.0166(14) Uani 1 1 d . . .
C71B C 0.9061(7) 0.3257(4) 0.1256(4) 0.0228(15) Uani 1 1 d . . .
H71B H 0.9843 0.3007 0.1447 0.034 Uiso 1 1 d R U .
H72B H 0.8975 0.3330 0.0752 0.034 Uiso 1 1 d R U .
H73B H 0.9022 0.3771 0.1479 0.034 Uiso 1 1 d R U .
N8B N 0.6923(5) 0.3029(3) 0.1153(3) 0.0180(12) Uani 1 1 d . . .
C8AB C 0.5975(6) 0.2573(4) 0.1211(3) 0.0192(14) Uani 1 1 d . . .
C61B C 0.9405(6) 0.1673(4) 0.2081(3) 0.0150(13) Uani 1 1 d . . .
C62B C 1.0333(6) 0.2218(4) 0.2496(3) 0.0140(13) Uani 1 1 d . . .
H61B H 0.9979 0.2752 0.2489 0.017 Uiso 1 1 d R U .
H62B H 1.1040 0.2248 0.2269 0.017 Uiso 1 1 d R U .
N1F N 0.9530(5) 0.0922(3) 0.2033(3) 0.0155(11) Uani 1 1 d . . .
N2F N 1.1645(5) 0.1311(3) 0.3299(3) 0.0160(11) Uani 1 1 d . . .
H2F H 1.2302 0.1341 0.3631 0.019 Uiso 1 1 d R U .
C1F C 1.0575(6) 0.0479(4) 0.2308(3) 0.0132(13) Uani 1 1 d . . .
C2F C 1.1553(6) 0.0664(4) 0.2867(3) 0.0139(13) Uani 1 1 d . . .
C3F C 1.2534(6) 0.0114(4) 0.3014(4) 0.0178(14) Uani 1 1 d . . .
H3F H 1.3190 0.0221 0.3392 0.021 Uiso 1 1 d R U .
C4F C 1.2566(6) -0.0559(4) 0.2638(4) 0.0181(14) Uani 1 1 d . . .
H4F H 1.3256 -0.0894 0.2741 0.022 Uiso 1 1 d R U .
C5F C 1.1583(6) -0.0757(4) 0.2098(4) 0.0200(14) Uani 1 1 d . . .
H5F H 1.1583 -0.1234 0.1844 0.024 Uiso 1 1 d R U .
C6F C 1.0618(6) -0.0241(4) 0.1947(3) 0.0174(14) Uani 1 1 d . . .
H6F H 0.9950 -0.0374 0.1583 0.021 Uiso 1 1 d R U .
N1S N 0.4336(10) 0.7901(5) 0.0263(4) 0.062(3) Uani 1 1 d . . .
C1S C 0.4220(9) 0.8425(5) 0.0603(4) 0.038(2) Uani 1 1 d . . .
C2S C 0.4062(8) 0.9074(5) 0.1053(4) 0.0303(18) Uani 1 1 d . . .
H21S H 0.3211 0.9099 0.1096 0.045 Uiso 1 1 d R U .
H22S H 0.4286 0.9568 0.0853 0.045 Uiso 1 1 d R U .
H23S H 0.4580 0.8994 0.1515 0.045 Uiso 1 1 d R U .
Hg2 Hg 0.0000 0.0000 0.0000 0.04870(15) Uani 1 2 d S . P
I21 I -0.05350(5) 0.14784(3) 0.00257(3) 0.03468(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.15
-1 0 0 0.15
0 1 0 0.1
0 -1 0 0.05
0 0 1 0.15
0 0 -1 0.15
1 0 -4 0.122
-2 0 1 0.14
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
N5B Hg1 N1F 66.74(18) .
N5B Hg1 I12 124.54(13) .
N1F Hg1 I12 102.99(12) .
N5B Hg1 I11 103.83(12) .
N1F Hg1 I11 106.81(12) .
I12 Hg1 I11 130.15(2) .
C2A N1A C8AA 121.3(6) .
C2A N1A C1A 119.6(5) .
C8AA N1A C1A 119.0(6) .
N1A C1A H11A 109.4 .
N1A C1A H12A 109.5 .
H11A C1A H12A 109.5 .
N1A C1A H13A 109.5 .
H11A C1A H13A 109.5 .
H12A C1A H13A 109.5 .
O2A C2A N1A 122.0(7) .
O2A C2A N3A 120.3(6) .
N1A C2A N3A 117.6(6) .
C2A N3A C4A 126.5(6) .
C2A N3A C3A 116.0(5) .
C4A N3A C3A 117.2(6) .
N3A C3A H31A 109.5 .
N3A C3A H32A 109.4 .
H31A C3A H32A 109.5 .
N3A C3A H33A 109.6 .
H31A C3A H33A 109.5 .
H32A C3A H33A 109.5 .
O4A C4A N3A 122.4(6) .
O4A C4A C4AA 125.2(6) .
N3A C4A C4AA 112.4(6) .
N5A C4AA C8AA 120.5(6) .
N5A C4AA C4A 118.0(6) .
C8AA C4AA C4A 121.5(6) .
C6A N5A C4AA 119.1(6) .
N5A C6A C7A 120.3(6) .
N5A C6A C61A 114.4(6) .
C7A C6A C61A 125.3(6) .
N8A C7A C6A 120.1(6) .
N8A C7A C71A 114.6(6) .
C6A C7A C71A 125.3(6) .
C7A C71A H71A 109.4 .
C7A C71A H72A 109.6 .
H71A C71A H72A 109.5 .
C7A C71A H73A 109.4 .
H71A C71A H73A 109.5 .
H72A C71A H73A 109.5 .
C7A N8A C8AA 117.3(6) .
N8A C8AA C4AA 122.1(6) .
N8A C8AA N1A 117.7(6) .
C4AA C8AA N1A 120.2(6) .
N2F C61A C62A 108.2(5) .
N2F C61A C6A 112.5(5) .
C62A C61A C6A 108.1(5) .
N2F C61A C62B 109.6(5) .
C62A C61A C62B 108.2(5) .
C6A C61A C62B 110.1(5) .
C61A C62A H61A 109.5 .
C61A C62A H62A 109.5 .
H61A C62A H62A 109.5 .
C61A C62A H63A 109.4 .
H61A C62A H63A 109.5 .
H62A C62A H63A 109.5 .
C8AB N1B C2B 122.3(6) .
C8AB N1B C1B 120.9(6) .
C2B N1B C1B 116.6(6) .
N1B C1B H11B 109.4 .
N1B C1B H12B 109.7 .
H11B C1B H12B 109.5 .
N1B C1B H13B 109.4 .
H11B C1B H13B 109.5 .
H12B C1B H13B 109.5 .
O2B C2B N1B 122.6(7) .
O2B C2B N3B 120.7(7) .
N1B C2B N3B 116.7(6) .
C4B N3B C2B 125.4(6) .
C4B N3B C3B 118.0(6) .
C2B N3B C3B 116.6(6) .
N3B C3B H31B 109.4 .
N3B C3B H32B 109.5 .
H31B C3B H32B 109.5 .
N3B C3B H33B 109.4 .
H31B C3B H33B 109.5 .
H32B C3B H33B 109.5 .
O4B C4B N3B 122.3(6) .
O4B C4B C4AB 123.6(6) .
N3B C4B C4AB 114.1(6) .
N5B C4AB C8AB 120.2(6) .
N5B C4AB C4B 118.3(6) .
C8AB C4AB C4B 121.3(6) .
C6B N5B C4AB 119.8(6) .
C6B N5B Hg1 118.8(4) .
C4AB N5B Hg1 119.2(5) .
N5B C6B C7B 119.1(6) .
N5B C6B C61B 116.2(6) .
C7B C6B C61B 124.7(6) .
N8B C7B C6B 121.6(6) .
N8B C7B C71B 114.2(6) .
C6B C7B C71B 124.2(6) .
C7B C71B H71B 109.6 .
C7B C71B H72B 109.5 .
H71B C71B H72B 109.5 .
C7B C71B H73B 109.3 .
H71B C71B H73B 109.5 .
H72B C71B H73B 109.5 .
C7B N8B C8AB 117.3(6) .
N8B C8AB N1B 118.9(6) .
N8B C8AB C4AB 121.2(6) .
N1B C8AB C4AB 119.9(6) .
N1F C61B C6B 115.5(6) .
N1F C61B C62B 125.1(6) .
C6B C61B C62B 119.3(6) .
C61B C62B C61A 113.2(5) .
C61B C62B H61B 108.9 .
C61A C62B H61B 109.0 .
C61B C62B H62B 108.9 .
C61A C62B H62B 109.0 .
H61B C62B H62B 107.8 .
C61B N1F C1F 126.6(6) .
C61B N1F Hg1 114.9(4) .
C1F N1F Hg1 114.2(4) .
C2F N2F C61A 127.1(5) .
C2F N2F H2F 116.4 .
C61A N2F H2F 116.5 .
N1F C1F C2F 129.2(6) .
N1F C1F C6F 112.4(6) .
C2F C1F C6F 118.3(6) .
N2F C2F C1F 126.8(6) .
N2F C2F C3F 116.1(6) .
C1F C2F C3F 117.1(6) .
C4F C3F C2F 122.9(6) .
C4F C3F H3F 118.6 .
C2F C3F H3F 118.5 .
C3F C4F C5F 120.1(6) .
C3F C4F H4F 119.9 .
C5F C4F H4F 120.0 .
C6F C5F C4F 118.3(6) .
C6F C5F H5F 120.9 .
C4F C5F H5F 120.8 .
C5F C6F C1F 123.1(6) .
C5F C6F H6F 118.5 .
C1F C6F H6F 118.4 .
N1S C1S C2S 178.0(10) .
C1S C2S H21S 109.4 .
C1S C2S H22S 109.5 .
H21S C2S H22S 109.5 .
C1S C2S H23S 109.5 .
H21S C2S H23S 109.5 .
H22S C2S H23S 109.5 .
I21 Hg2 I21 180.0 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N5B 2.392(6) .
Hg1 N1F 2.533(5) .
Hg1 I12 2.6448(6) .
Hg1 I11 2.6888(6) .
N1A C2A 1.374(9) .
N1A C8AA 1.388(8) .
N1A C1A 1.475(9) .
C1A H11A 0.9800 .
C1A H12A 0.9800 .
C1A H13A 0.9800 .
C2A O2A 1.224(8) .
C2A N3A 1.377(9) .
N3A C4A 1.403(8) .
N3A C3A 1.463(9) .
C3A H31A 0.9800 .
C3A H32A 0.9800 .
C3A H33A 0.9800 .
C4A O4A 1.203(8) .
C4A C4AA 1.470(9) .
C4AA N5A 1.336(8) .
C4AA C8AA 1.380(9) .
N5A C6A 1.329(8) .
C6A C7A 1.429(9) .
C6A C61A 1.545(9) .
C7A N8A 1.348(8) .
C7A C71A 1.497(9) .
C71A H71A 0.9800 .
C71A H72A 0.9800 .
C71A H73A 0.9800 .
N8A C8AA 1.347(9) .
C61A N2F 1.457(8) .
C61A C62A 1.535(9) .
C61A C62B 1.555(9) .
C62A H61A 0.9800 .
C62A H62A 0.9800 .
C62A H63A 0.9800 .
N1B C8AB 1.372(9) .
N1B C2B 1.377(9) .
N1B C1B 1.469(9) .
C1B H11B 0.9800 .
C1B H12B 0.9800 .
C1B H13B 0.9800 .
C2B O2B 1.217(8) .
C2B N3B 1.414(10) .
N3B C4B 1.382(8) .
N3B C3B 1.482(9) .
C3B H31B 0.9800 .
C3B H32B 0.9800 .
C3B H33B 0.9800 .
C4B O4B 1.215(9) .
C4B C4AB 1.466(10) .
C4AB N5B 1.334(8) .
C4AB C8AB 1.391(10) .
N5B C6B 1.323(9) .
C6B C7B 1.411(10) .
C6B C61B 1.487(9) .
C7B N8B 1.340(9) .
C7B C71B 1.522(10) .
C71B H71B 0.9800 .
C71B H72B 0.9800 .
C71B H73B 0.9800 .
N8B C8AB 1.341(9) .
C61B N1F 1.288(9) .
C61B C62B 1.501(9) .
C62B H61B 0.9900 .
C62B H62B 0.9900 .
N1F C1F 1.406(8) .
N2F C2F 1.378(8) .
N2F H2F 0.8800 .
C1F C2F 1.418(9) .
C1F C6F 1.417(9) .
C2F C3F 1.429(9) .
C3F C4F 1.364(10) .
C3F H3F 0.9500 .
C4F C5F 1.405(10) .
C4F H4F 0.9500 .
C5F C6F 1.379(10) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
N1S C1S 1.135(12) .
C1S C2S 1.443(11) .
C2S H21S 0.9800 .
C2S H22S 0.9800 .
C2S H23S 0.9800 .
Hg2 I21 2.5828(7) 3
Hg2 I21 2.5828(7) .
